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First-principles investigation on the structural, electronic, vibrational and magnetic properties of the Co-substituted orthorhombic SrSnO3
Physica B: Condensed Matter ( IF 2.8 ) Pub Date : 2020-04-29 , DOI: 10.1016/j.physb.2020.412216
Muhammad Atif Sattar , Maamar Benkraouda , Noureddine Amrane

Half-metallic (HM) ferromagnets provide an excellent possibility to design spintronic applications, yet a limited number of ferromagnetic materials are available which provide half-metallicity only in one spin channel. Moreover, often theoretically explored HM gap disappears when the material is synthesized experimentally due to small lattice mismatch happens which further hinders the advancement of spin-based applications. In this study, we have systematically explored the structural, electronic, formation, vibrational and magnetic properties of the Co-substituted SrSn(1x)CoxO3wherex=0,0.25,0.5,0.75 (SSCO) alloys by employing first-principles methods with hybrid functionals. The Co-doping at the Sn-site induced the spontaneous magnetism into the non-magnetic orthorhombic SrSnO3 (SSO) perovskite material. Our calculations show that there are two ferromagnetic semiconductor materials found at the Co doping concentration of x = 0.5 & 0.75 with the large values of energy bandgaps. Furthermore, HM ferromagnetic ground state appears for the Co-doping of SSO at x = 0.25 which is vibrationally stable at the Г-point and has an integral magnetic moment of 1μB. The orthorhombic SrSn0.75Co0.25O3 alloy can be the prospective contender for the spintronic applications due to its thermodynamic and dynamic stability and large value of the HM gap (0.38 eV).



中文翻译:

共取代斜方SrSnO 3的结构,电子,振动和磁性的第一性原理研究

半金属(HM)铁磁体为设计自旋电子学应用提供了极好的可能性,但是有限数量的铁磁材料可用,仅在一个自旋通道中提供半金属性。此外,由于发生小的晶格失配而在实验上合成该材料时,通常在理论上探索的HM间隙消失,这进一步阻碍了自旋基应用的发展。在这项研究中,我们系统地研究了Co-取代的结构,电子,形成,振动和磁性小号[R小号ñ1个-XCØXØ3wHË[RËX=00.250.50.75(SSCO)合金,采用具有混合功能的第一原理方法。Sn处的Co掺杂将自发磁性转变为非磁性正交晶小号[R小号ñØ3(SSO)钙钛矿材料。我们的计算表明,在x = 0.5和0.75的Co掺杂浓度下发现了两种铁磁半导体材料,它们的能带隙值很大。此外,对于x = 0.25的SSO的共掺杂,出现了HM铁磁基态,它在Г点处振动稳定,并且具有一个积分磁矩为1个μ。斜方晶小号[R小号ñ0.75CØ0.25Ø3 由于其热力学和动态稳定性以及高HM间隙值(0.38 eV),该合金可以成为自旋电子学的潜在竞争者。

更新日期:2020-04-29
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